Details of the Drug

General Information of Drug (ID: DM26UKN)

Drug Name
GNF-PF-2224
Synonyms
8-Cyclopentyl-1,3-dipropylxanthine; DPCPX; 102146-07-6; 8-cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione; 1,3-Dpcpx; 1,3-dipropyl-8-cyclopentylxanthine; PD-116,948; PD-116948; UNII-9PTP4FOI9E; dipropylcyclopentylxanthine; 9PTP4FOI9E; CHEMBL183; MLS000069347; CHEBI:73282; 8-Cyclopentyl-3,7-dihydro-1,3-dipropyl-1H-purin-2,6-dione; 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione; 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]; SMR000058434; DPCPX, 1,3-Dipropyl-8-cyclopentylxanthine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 304.39
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H24N4O2
IUPAC Name
8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
InChI
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKey
FFBDFADSZUINTG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1329
ChEBI ID
CHEMBL183
CAS Number
102146-07-6
UNII
9PTP4FOI9E
DrugBank ID
DB12946
TTD ID
D0K0OT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [3]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [4]
Adenosine receptor (ADOR) TTSLI08 NOUNIPROTAC Antagonist [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Adenosine receptor A1 (ADORA1) OTI7X39E AA1R_HUMAN Protein Interaction/Cellular Processes [5]
Adenosine receptor A2a (ADORA2A) OTVRBZ0I AA2AR_HUMAN Protein Interaction/Cellular Processes [6]
Adenosine receptor A2b (ADORA2B) OTCDYBBP AA2BR_HUMAN Protein Interaction/Cellular Processes [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Minoxidil-induced hair growth is mediated by adenosine in cultured dermal papilla cells: possible involvement of sulfonylurea receptor 2B as a target of minoxidil. J Invest Dermatol. 2001 Dec;117(6):1594-600.
2 Synthesis and theoretical studies on energetics of novel N- and O- perfluoroalkyl triazole tagged thienopyrimidines--their potential as adenosine r... Eur J Med Chem. 2010 May;45(5):1739-45.
3 Discovery of FK453, a novel non-xanthine adenosine A1 receptor antagonist, Bioorg. Med. Chem. Lett. 6(17):2059-2062 (1996).
4 Pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as selective human A(1) adenosine receptor ligands. Bioorg Med Chem. 2010 Nov 15;18(22):7890-9.
5 Pyrimidine derivatives as potent and selective A3 adenosine receptor antagonists. J Med Chem. 2011 Jan 27;54(2):457-71. doi: 10.1021/jm100843z. Epub 2010 Dec 27.
6 Discovery of phosphoric acid mono-{2-[(E/Z)-4-(3,3-dimethyl-butyrylamino)-3,5-difluoro-benzoylimino]-thiazol-3-ylmethyl} ester (Lu AA47070): a phosphonooxymethylene prodrug of a potent and selective hA(2A) receptor antagonist. J Med Chem. 2011 Feb 10;54(3):751-64. doi: 10.1021/jm1008659. Epub 2011 Jan 6.